CID 11007800

178879-60-2

Structural Information

Molecular Formula
C23H37NO4S
SMILES
CCCCCCCCCCCCC1=CC=C(C=C1)S(=O)(=O)N2CCC[C@@H]2C(=O)O
InChI
InChI=1S/C23H37NO4S/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)29(27,28)24-19-12-14-22(24)23(25)26/h15-18,22H,2-14,19H2,1H3,(H,25,26)/t22-/m1/s1
InChIKey
IWBHWAAZARLPJZ-JOCHJYFZSA-N
Compound name
(2R)-1-(4-dodecylphenyl)sulfonylpyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

423.24432 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.25160 206.6
[M+Na]+ 446.23354 209.0
[M-H]- 422.23704 208.8
[M+NH4]+ 441.27814 216.7
[M+K]+ 462.20748 203.5
[M+H-H2O]+ 406.24158 198.5
[M+HCOO]- 468.24252 216.8
[M+CH3COO]- 482.25817 222.4
[M+Na-2H]- 444.21899 201.5
[M]+ 423.24377 211.0
[M]- 423.24487 211.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe